Fortunately, OC20 additionally provides 94M off-trajectory structures obtained by either perturbing the on-trajectory structures or performing molecular dynamics from relaxed structures [1]}.
We believe that these structures can be used to mitigate the compounding error problem of the force-centric approach by robustifying its off-trajectory force prediction.
In fact, the original GNS work [2]} has demonstrated that training their force-centric models on perturbed off-trajectory structures significantly reduces the compounding error, thereby improving their simulation results.
We leave this investigation to future work.
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